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tert-butyl 13-(4-methoxy-2-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (HCID 178488399)|Huagongshe
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Compound
tert-butyl 13-(4-methoxy-2-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
HCID
178488399
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
Substructure search
Find similar structures
Basic information
Standard SMILES
COc1ccc(-c2cc3c4c(c2)C2CN(C(=O)OC(C)(C)C)CCC2N4CC3)c(C(C)C)c1
InChIKey
ZAVVLVINFDCWIQ-UHFFFAOYSA-N
Molecular formula
C28H36N2O3
Average molar mass
448.6 g/mol
Monoisotopic mass
448.27259301
Names & identifiers
IUPAC
tert-butyl 13-(4-methoxy-2-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
Database identifiers
PubChem CID
22021763
Properties
Computed structural properties
XLogP
5.7
Topological polar surface area
42 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
33
Formal charge
0
Complexity
718
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Related reactions
2 records
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
122801
As product
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID
1119299
As product
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Compound notes
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